3-[2-(1-cyanopropan-2-yl)-3-methylphenyl]butanenitrile

C15H18N2 — CID 141159483

IUPAC3-[2-(1-cyanopropan-2-yl)-3-methylphenyl]butanenitrile
SMILESCc1cccc(C(C)CC#N)c1C(C)CC#N
InChIInChI=1S/C15H18N2/c1-11(7-9-16)14-6-4-5-12(2)15(14)13(3)8-10-17/h4-6,11,13H,7-8H2,1-3H3
InChIKeyUYQUTBLVANJYAO-UHFFFAOYSA-N
MW226.32 g/mol
LogP4.03
Rot. Bonds4

About 3-[2-(1-cyanopropan-2-yl)-3-methylphenyl]butanenitrile

3-[2-(1-cyanopropan-2-yl)-3-methylphenyl]butanenitrile (PubChem CID 141159483) has the molecular formula C15H18N2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-[2-(1-cyanopropan-2-yl)-3-methylphenyl]butanenitrile.

Molecular Properties

Compound Name3-[2-(1-cyanopropan-2-yl)-3-methylphenyl]butanenitrile
PubChem CID141159483
Molecular FormulaC15H18N2
Molecular Weight226.32 g/mol
Exact Mass226.15
IUPAC Name3-[2-(1-cyanopropan-2-yl)-3-methylphenyl]butanenitrile
SMILESCc1cccc(C(C)CC#N)c1C(C)CC#N
InChIInChI=1S/C15H18N2/c1-11(7-9-16)14-6-4-5-12(2)15(14)13(3)8-10-17/h4-6,11,13H,7-8H2,1-3H3
InChIKeyUYQUTBLVANJYAO-UHFFFAOYSA-N
XLogP4.03
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-(2-methylphenyl)butanenitrile
CID 135003945
3-(2,3-dichlorophenyl)butanenitrile
CID 83639930
3-(2-methylphenyl)butanenitrile;3-(2-methylphenyl)propanenitrile
CID 159975245
2-[2-(1-cyanoethyl)-3-methylphenyl]propanenitrile
CID 67685054
(3S)-3-(3-methylphenyl)butanenitrile
CID 102340136
(3S)-3-amino-3-(2-hydroxy-3-methylphenyl)propanenitrile
CID 130632734
3-(3-hydroxyphenyl)butanenitrile
CID 77440133
(3S)-3-(2,6-dimethylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306027
2-(2,6-dimethylphenyl)-3-hydroxypropanenitrile
CID 15461889
4-methyl-3-[(2-methylphenyl)methyl]pentanenitrile
CID 570616
3-[(1S)-1-amino-2-cyanoethyl]-2-methylbenzonitrile
CID 130969797
(3R)-3-(3-methoxyphenyl)butanenitrile
CID 102340141

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-cyanopropan-2-yl)-3-methylphenyl]butanenitrile?
The IUPAC name of 3-[2-(1-cyanopropan-2-yl)-3-methylphenyl]butanenitrile (CID 141159483) is 3-[2-(1-cyanopropan-2-yl)-3-methylphenyl]butanenitrile.
What is the SMILES notation for 3-[2-(1-cyanopropan-2-yl)-3-methylphenyl]butanenitrile?
The canonical SMILES for 3-[2-(1-cyanopropan-2-yl)-3-methylphenyl]butanenitrile is Cc1cccc(C(C)CC#N)c1C(C)CC#N.
What is the InChIKey of 3-[2-(1-cyanopropan-2-yl)-3-methylphenyl]butanenitrile?
The InChIKey is UYQUTBLVANJYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2/c1-11(7-9-16)14-6-4-5-12(2)15(14)13(3)8-10-17/h4-6,11,13H,7-8H2,1-3H3.
What are the key properties of 3-[2-(1-cyanopropan-2-yl)-3-methylphenyl]butanenitrile?
3-[2-(1-cyanopropan-2-yl)-3-methylphenyl]butanenitrile has a molecular weight of 226.32 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-cyanopropan-2-yl)-3-methylphenyl]butanenitrile is sourced from PubChem (CID 141159483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).